element(s): ['P'] AFLOW prototype label: A_aP24_2_12i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9784', '0.50260469', '0.98808689', '100.3294', '94.2173', '99.1223', '0.68591653', '0.074375761', '0.0041414802', '0.53323651', '0.59537798', '0.1864442', '0.18920112', '0.14773771', '0.046367938', '0.55510985', '0.76116147', '0.36996414', '0.034301503', '0.70080758', '0.31830022', '0.8668515', '0.224929', '0.012719331', '0.66509207', '0.51558754', '0.30547324', '0.48438101', '0.3923374', '0.31829976', '0.13322102', '0.050198923', '0.37212241', '0.80931069', '0.0082587499', '0.13636209', '0.14181624', '0.79726284', '0.48458477', '0.220967', '0.75847616', '0.32153273'] model name: Sim_LAMMPS_Vashishta_BranicioRinoGan_2009_InP__SM_090647175366_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] representative atom coordinates = [[0.68591653 0.07437576 0.00414148] [0.53323651 0.59537798 0.1864442 ] [0.18920112 0.14773771 0.04636794] [0.55510985 0.76116147 0.36996414] [0.0343015 0.70080758 0.31830022] [0.8668515 0.224929 0.01271933] [0.66509207 0.51558754 0.30547324] [0.48438101 0.3923374 0.31829976] [0.13322102 0.05019892 0.37212241] [0.80931069 0.00825875 0.13636209] [0.14181624 0.79726284 0.48458477] [0.220967 0.75847616 0.32153273]] spacegroup = 2 cell = [[11.9784, 0, 0], [-0.95448845446516, 5.9442550374536, 0], [-0.87038938740072, -2.2891710697211, 11.579547168083]] ========================================= Step Time Energy fmax BFGS: 0 14:53:13 395.934791 57.688196 BFGS: 1 14:53:14 334.306143 43.418868 BFGS: 2 14:53:14 298.535478 35.640754 BFGS: 3 14:53:14 277.800277 31.288855 BFGS: 4 14:53:14 263.095875 28.410107 BFGS: 5 14:53:14 251.659708 26.157946 BFGS: 6 14:53:14 242.266007 24.455092 BFGS: 7 14:53:14 234.264193 22.980761 BFGS: 8 14:53:14 227.272266 21.778273 BFGS: 9 14:53:14 221.046044 20.708878 BFGS: 10 14:53:14 215.419957 19.783619 BFGS: 11 14:53:14 210.276031 18.953136 BFGS: 12 14:53:14 205.528069 18.208304 BFGS: 13 14:53:14 201.111605 17.531541 BFGS: 14 14:53:14 196.976384 16.913090 BFGS: 15 14:53:14 193.083052 16.343817 BFGS: 16 14:53:14 189.399732 15.816846 BFGS: 17 14:53:14 185.900232 15.325545 BFGS: 18 14:53:14 182.563492 14.866669 BFGS: 19 14:53:14 179.371387 14.436207 BFGS: 20 14:53:14 176.308473 14.030748 BFGS: 21 14:53:14 173.361888 13.647300 BFGS: 22 14:53:14 170.520763 13.284072 BFGS: 23 14:53:14 167.774970 12.938211 BFGS: 24 14:53:14 165.115458 12.609629 BFGS: 25 14:53:14 162.534431 12.295005 BFGS: 26 14:53:14 160.024784 11.993014 BFGS: 27 14:53:14 157.580242 11.701893 BFGS: 28 14:53:14 155.194944 11.419088 BFGS: 29 14:53:14 152.863730 11.145929 BFGS: 30 14:53:14 150.582096 10.881066 BFGS: 31 14:53:14 148.345616 10.623416 BFGS: 32 14:53:14 146.150385 10.372115 BFGS: 33 14:53:14 143.994708 10.127776 BFGS: 34 14:53:14 141.876146 9.893599 BFGS: 35 14:53:14 139.791772 9.664488 BFGS: 36 14:53:15 137.740202 9.440155 BFGS: 37 14:53:15 135.719214 9.220118 BFGS: 38 14:53:15 133.726597 9.035170 BFGS: 39 14:53:15 131.760844 8.891456 BFGS: 40 14:53:15 129.820805 8.750182 BFGS: 41 14:53:15 127.905738 8.611165 BFGS: 42 14:53:15 126.015092 8.474318 BFGS: 43 14:53:15 124.148562 8.339578 BFGS: 44 14:53:15 122.306069 8.206897 BFGS: 45 14:53:15 120.487731 8.076241 BFGS: 46 14:53:15 118.693825 7.947585 BFGS: 47 14:53:15 116.924776 7.820974 BFGS: 48 14:53:15 115.181511 7.696490 BFGS: 49 14:53:15 113.465084 7.581909 BFGS: 50 14:53:15 111.776118 7.469493 BFGS: 51 14:53:15 110.115205 7.359378 BFGS: 52 14:53:15 108.482925 7.251481 BFGS: 53 14:53:15 106.879591 7.146088 BFGS: 54 14:53:15 105.305080 7.042783 BFGS: 55 14:53:15 103.759794 6.941545 BFGS: 56 14:53:15 102.244033 6.842897 BFGS: 57 14:53:15 100.757781 6.747017 BFGS: 58 14:53:15 99.300176 6.653288 BFGS: 59 14:53:15 97.871124 6.561748 BFGS: 60 14:53:15 96.470747 6.472420 BFGS: 61 14:53:15 95.099131 6.384964 BFGS: 62 14:53:15 93.756114 6.299333 BFGS: 63 14:53:15 92.441456 6.215540 BFGS: 64 14:53:15 91.154836 6.133683 BFGS: 65 14:53:15 89.895880 6.053552 BFGS: 66 14:53:15 88.664107 5.975044 BFGS: 67 14:53:15 87.459015 5.898416 BFGS: 68 14:53:15 86.279843 5.823998 BFGS: 69 14:53:15 85.125898 5.751023 BFGS: 70 14:53:15 83.996624 5.679434 BFGS: 71 14:53:15 82.891445 5.609180 BFGS: 72 14:53:15 81.809776 5.540206 BFGS: 73 14:53:15 80.751023 5.472462 BFGS: 74 14:53:15 79.714591 5.405899 BFGS: 75 14:53:15 78.699888 5.340481 BFGS: 76 14:53:15 77.706085 5.277846 BFGS: 77 14:53:15 76.732315 5.216312 BFGS: 78 14:53:15 75.777941 5.156050 BFGS: 79 14:53:15 74.842079 5.096833 BFGS: 80 14:53:15 73.924122 5.039675 BFGS: 81 14:53:15 73.023389 4.984948 BFGS: 82 14:53:15 72.139131 4.931443 BFGS: 83 14:53:15 71.270736 4.879946 BFGS: 84 14:53:15 70.417567 4.830556 BFGS: 85 14:53:15 69.578518 4.782144 BFGS: 86 14:53:15 68.753062 4.734334 BFGS: 87 14:53:15 67.940806 4.687105 BFGS: 88 14:53:15 67.141381 4.640432 BFGS: 89 14:53:15 66.354424 4.594521 BFGS: 90 14:53:15 65.579328 4.549232 BFGS: 91 14:53:15 64.815517 4.504428 BFGS: 92 14:53:15 64.062725 4.460094 BFGS: 93 14:53:15 63.320683 4.416215 BFGS: 94 14:53:15 62.588934 4.373023 BFGS: 95 14:53:15 61.867214 4.330394 BFGS: 96 14:53:15 61.155357 4.288187 BFGS: 97 14:53:15 60.453184 4.246918 BFGS: 98 14:53:16 59.760650 4.206124 BFGS: 99 14:53:16 59.077563 4.166692 BFGS: 100 14:53:16 58.403627 4.128339 BFGS: 101 14:53:16 57.738656 4.090357 BFGS: 102 14:53:16 57.082500 4.052739 BFGS: 103 14:53:16 56.435014 4.015476 BFGS: 104 14:53:16 55.796061 3.978560 BFGS: 105 14:53:16 55.165511 3.941984 BFGS: 106 14:53:16 54.543238 3.905740 BFGS: 107 14:53:16 53.929121 3.869822 BFGS: 108 14:53:16 53.323041 3.834224 BFGS: 109 14:53:16 52.724869 3.798942 BFGS: 110 14:53:16 52.134488 3.763985 BFGS: 111 14:53:16 51.551693 3.729720 BFGS: 112 14:53:16 50.976210 3.695743 BFGS: 113 14:53:16 50.407942 3.662049 BFGS: 114 14:53:16 49.846791 3.628713 BFGS: 115 14:53:16 49.292604 3.595800 BFGS: 116 14:53:16 48.745248 3.563266 BFGS: 117 14:53:16 48.204127 3.532074 BFGS: 118 14:53:16 47.668594 3.501802 BFGS: 119 14:53:16 47.138563 3.471837 BFGS: 120 14:53:16 46.613934 3.442099 BFGS: 121 14:53:16 46.094495 3.412585 BFGS: 122 14:53:16 45.580155 3.383459 BFGS: 123 14:53:16 45.070742 3.355062 BFGS: 124 14:53:16 44.566124 3.326948 BFGS: 125 14:53:16 44.066225 3.299036 BFGS: 126 14:53:16 43.570928 3.271318 BFGS: 127 14:53:16 43.080182 3.243791 BFGS: 128 14:53:16 42.593942 3.216450 BFGS: 129 14:53:16 42.112167 3.189292 BFGS: 130 14:53:16 41.634818 3.162316 BFGS: 131 14:53:16 41.161858 3.135518 BFGS: 132 14:53:16 40.693250 3.108894 BFGS: 133 14:53:16 40.228960 3.082444 BFGS: 134 14:53:16 39.768957 3.056164 BFGS: 135 14:53:16 39.313209 3.030052 BFGS: 136 14:53:16 38.861687 3.004105 BFGS: 137 14:53:16 38.414346 2.978333 BFGS: 138 14:53:17 37.971055 2.952729 BFGS: 139 14:53:17 37.531754 2.927281 BFGS: 140 14:53:17 37.096420 2.901988 BFGS: 141 14:53:17 36.665034 2.876847 BFGS: 142 14:53:17 36.237576 2.851857 BFGS: 143 14:53:17 35.814025 2.827060 BFGS: 144 14:53:17 35.394352 2.802522 BFGS: 145 14:53:17 34.978535 2.778138 BFGS: 146 14:53:17 34.566560 2.753905 BFGS: 147 14:53:17 34.158411 2.729824 BFGS: 148 14:53:17 33.754073 2.705892 BFGS: 149 14:53:17 33.353533 2.682109 BFGS: 150 14:53:17 32.956777 2.658472 BFGS: 151 14:53:17 32.563793 2.634982 BFGS: 152 14:53:17 32.174567 2.611637 BFGS: 153 14:53:17 31.789088 2.588436 BFGS: 154 14:53:17 31.407342 2.565378 BFGS: 155 14:53:17 31.029315 2.542614 BFGS: 156 14:53:17 30.655010 2.520006 BFGS: 157 14:53:17 30.284417 2.497535 BFGS: 158 14:53:17 29.917523 2.475201 BFGS: 159 14:53:17 29.554316 2.453002 BFGS: 160 14:53:17 29.194782 2.430939 BFGS: 161 14:53:17 28.838911 2.409009 BFGS: 162 14:53:17 28.486688 2.387214 BFGS: 163 14:53:17 28.138100 2.365551 BFGS: 164 14:53:17 27.793134 2.344021 BFGS: 165 14:53:17 27.451775 2.322622 BFGS: 166 14:53:17 27.114008 2.301365 BFGS: 167 14:53:17 26.779776 2.280247 BFGS: 168 14:53:17 26.449045 2.259251 BFGS: 169 14:53:17 26.121795 2.238377 BFGS: 170 14:53:17 25.798007 2.217625 BFGS: 171 14:53:17 25.477662 2.196993 BFGS: 172 14:53:18 25.160742 2.176483 BFGS: 173 14:53:18 24.847226 2.156093 BFGS: 174 14:53:18 24.537095 2.135823 BFGS: 175 14:53:18 24.230319 2.115672 BFGS: 176 14:53:18 23.926865 2.095642 BFGS: 177 14:53:18 23.626715 2.075733 BFGS: 178 14:53:18 23.329850 2.055942 BFGS: 179 14:53:18 23.036252 2.036271 BFGS: 180 14:53:18 22.745901 2.016719 BFGS: 181 14:53:18 22.458779 1.997284 BFGS: 182 14:53:18 22.174865 1.977968 BFGS: 183 14:53:18 21.894092 1.958904 BFGS: 184 14:53:18 21.616376 1.940430 BFGS: 185 14:53:18 21.341698 1.922067 BFGS: 186 14:53:18 21.070039 1.903814 BFGS: 187 14:53:18 20.801374 1.885671 BFGS: 188 14:53:18 20.535681 1.867637 BFGS: 189 14:53:18 20.272939 1.849711 BFGS: 190 14:53:18 20.013125 1.831893 BFGS: 191 14:53:18 19.756217 1.814181 BFGS: 192 14:53:18 19.502192 1.796575 BFGS: 193 14:53:18 19.251029 1.779074 BFGS: 194 14:53:18 19.002704 1.761678 BFGS: 195 14:53:18 18.757194 1.744386 BFGS: 196 14:53:18 18.514465 1.727198 BFGS: 197 14:53:18 18.274495 1.710111 BFGS: 198 14:53:18 18.037259 1.693131 BFGS: 199 14:53:18 17.802648 1.676283 BFGS: 200 14:53:18 17.570551 1.659528 BFGS: 201 14:53:18 17.340945 1.642865 BFGS: 202 14:53:18 17.113810 1.626293 BFGS: 203 14:53:18 16.889126 1.609813 BFGS: 204 14:53:18 16.666872 1.593422 BFGS: 205 14:53:18 16.447030 1.577120 BFGS: 206 14:53:18 16.229579 1.560907 BFGS: 207 14:53:18 16.014502 1.544782 BFGS: 208 14:53:19 15.801780 1.528745 BFGS: 209 14:53:19 15.591395 1.512794 BFGS: 210 14:53:19 15.383325 1.496934 BFGS: 211 14:53:19 15.177519 1.481159 BFGS: 212 14:53:19 14.973957 1.465467 BFGS: 213 14:53:19 14.772621 1.449857 BFGS: 214 14:53:19 14.573498 1.434328 BFGS: 215 14:53:19 14.376573 1.418880 BFGS: 216 14:53:19 14.181831 1.403512 BFGS: 217 14:53:19 13.989260 1.388223 BFGS: 218 14:53:19 13.798846 1.373015 BFGS: 219 14:53:19 13.610575 1.357885 BFGS: 220 14:53:19 13.424435 1.342834 BFGS: 221 14:53:19 13.240414 1.327861 BFGS: 222 14:53:19 13.058499 1.312966 BFGS: 223 14:53:19 12.878678 1.298149 BFGS: 224 14:53:19 12.700937 1.283540 BFGS: 225 14:53:19 12.525166 1.269429 BFGS: 226 14:53:19 12.351306 1.255392 BFGS: 227 14:53:19 12.179349 1.241427 BFGS: 228 14:53:19 12.009287 1.227534 BFGS: 229 14:53:19 11.841112 1.213783 BFGS: 230 14:53:19 11.674803 1.200558 BFGS: 231 14:53:19 11.510250 1.187931 BFGS: 232 14:53:19 11.347436 1.175379 BFGS: 233 14:53:19 11.186354 1.162900 BFGS: 234 14:53:19 11.026997 1.150495 BFGS: 235 14:53:19 10.869349 1.138365 BFGS: 236 14:53:19 10.713386 1.126346 BFGS: 237 14:53:19 10.559105 1.114398 BFGS: 238 14:53:19 10.406501 1.102520 BFGS: 239 14:53:19 10.255571 1.090711 BFGS: 240 14:53:19 10.106310 1.078971 BFGS: 241 14:53:19 9.958716 1.067299 BFGS: 242 14:53:19 9.812760 1.055845 BFGS: 243 14:53:19 9.668403 1.044600 BFGS: 244 14:53:19 9.525660 1.033426 BFGS: 245 14:53:19 9.384527 1.022321 BFGS: 246 14:53:20 9.244984 1.011354 BFGS: 247 14:53:20 9.106998 1.000452 BFGS: 248 14:53:20 8.970567 0.989613 BFGS: 249 14:53:20 8.835688 0.978838 BFGS: 250 14:53:20 8.702357 0.968124 BFGS: 251 14:53:20 8.570574 0.957473 BFGS: 252 14:53:20 8.440334 0.946882 BFGS: 253 14:53:20 8.311636 0.936352 BFGS: 254 14:53:20 8.184477 0.925881 BFGS: 255 14:53:20 8.058854 0.915470 BFGS: 256 14:53:20 7.934764 0.905116 BFGS: 257 14:53:20 7.812205 0.894857 BFGS: 258 14:53:20 7.691159 0.884919 BFGS: 259 14:53:20 7.571618 0.875036 BFGS: 260 14:53:20 7.453583 0.865206 BFGS: 261 14:53:20 7.337049 0.855429 BFGS: 262 14:53:20 7.222014 0.845706 BFGS: 263 14:53:20 7.108452 0.836043 BFGS: 264 14:53:20 6.996343 0.826429 BFGS: 265 14:53:20 6.885684 0.816866 BFGS: 266 14:53:20 6.776472 0.807354 BFGS: 267 14:53:20 6.668676 0.797915 BFGS: 268 14:53:20 6.562268 0.788522 BFGS: 269 14:53:20 6.457247 0.779175 BFGS: 270 14:53:20 6.353608 0.769873 BFGS: 271 14:53:20 6.251347 0.760616 BFGS: 272 14:53:20 6.150431 0.751413 BFGS: 273 14:53:20 6.050853 0.742250 BFGS: 274 14:53:20 5.952610 0.733129 BFGS: 275 14:53:20 5.855698 0.724048 BFGS: 276 14:53:20 5.760115 0.715008 BFGS: 277 14:53:20 5.665857 0.706006 BFGS: 278 14:53:20 5.572922 0.697043 BFGS: 279 14:53:20 5.481307 0.688119 BFGS: 280 14:53:20 5.391008 0.679232 BFGS: 281 14:53:20 5.302023 0.670384 BFGS: 282 14:53:21 5.214348 0.661661 BFGS: 283 14:53:21 5.127976 0.653142 BFGS: 284 14:53:21 5.042894 0.644661 BFGS: 285 14:53:21 4.959027 0.636262 BFGS: 286 14:53:21 4.876322 0.628062 BFGS: 287 14:53:21 4.794737 0.620187 BFGS: 288 14:53:21 4.714253 0.612347 BFGS: 289 14:53:21 4.634867 0.604542 BFGS: 290 14:53:21 4.556572 0.596772 BFGS: 291 14:53:21 4.479363 0.589035 BFGS: 292 14:53:21 4.403235 0.581331 BFGS: 293 14:53:21 4.328184 0.573659 BFGS: 294 14:53:21 4.254196 0.566302 BFGS: 295 14:53:21 4.181252 0.559039 BFGS: 296 14:53:21 4.109345 0.551808 BFGS: 297 14:53:21 4.038469 0.544609 BFGS: 298 14:53:21 3.968620 0.537440 BFGS: 299 14:53:21 3.899793 0.530301 BFGS: 300 14:53:21 3.831962 0.523474 BFGS: 301 14:53:21 3.765104 0.516707 BFGS: 302 14:53:21 3.699214 0.509969 BFGS: 303 14:53:21 3.634286 0.503259 BFGS: 304 14:53:21 3.570315 0.496576 BFGS: 305 14:53:21 3.507293 0.489922 BFGS: 306 14:53:21 3.445187 0.483880 BFGS: 307 14:53:21 3.383937 0.478033 BFGS: 308 14:53:21 3.323534 0.472213 BFGS: 309 14:53:21 3.263970 0.466416 BFGS: 310 14:53:22 3.205238 0.460640 BFGS: 311 14:53:22 3.147330 0.454885 BFGS: 312 14:53:22 3.090240 0.449150 BFGS: 313 14:53:22 3.033962 0.443436 BFGS: 314 14:53:22 2.978490 0.437740 BFGS: 315 14:53:22 2.923818 0.432064 BFGS: 316 14:53:22 2.869940 0.426406 BFGS: 317 14:53:22 2.816850 0.420767 BFGS: 318 14:53:22 2.764532 0.415224 BFGS: 319 14:53:22 2.712944 0.409860 BFGS: 320 14:53:22 2.662087 0.404582 BFGS: 321 14:53:22 2.611944 0.399322 BFGS: 322 14:53:22 2.562513 0.394080 BFGS: 323 14:53:22 2.513789 0.388855 BFGS: 324 14:53:22 2.465759 0.383858 BFGS: 325 14:53:22 2.418415 0.378903 BFGS: 326 14:53:22 2.371754 0.373961 BFGS: 327 14:53:22 2.325774 0.369030 BFGS: 328 14:53:22 2.280472 0.364111 BFGS: 329 14:53:22 2.235825 0.359453 BFGS: 330 14:53:22 2.191740 0.355033 BFGS: 331 14:53:22 2.148203 0.350715 BFGS: 332 14:53:22 2.105213 0.346427 BFGS: 333 14:53:22 2.062767 0.342150 BFGS: 334 14:53:22 2.020865 0.337883 BFGS: 335 14:53:22 1.979504 0.333628 BFGS: 336 14:53:22 1.938682 0.329559 BFGS: 337 14:53:22 1.898394 0.325579 BFGS: 338 14:53:22 1.858628 0.321614 BFGS: 339 14:53:22 1.819384 0.317658 BFGS: 340 14:53:23 1.780662 0.313710 BFGS: 341 14:53:23 1.742461 0.309771 BFGS: 342 14:53:23 1.704784 0.305840 BFGS: 343 14:53:23 1.667630 0.301918 BFGS: 344 14:53:23 1.631000 0.298003 BFGS: 345 14:53:23 1.594896 0.294096 BFGS: 346 14:53:23 1.559317 0.290196 BFGS: 347 14:53:23 1.524265 0.286304 BFGS: 348 14:53:23 1.489741 0.282419 BFGS: 349 14:53:23 1.455745 0.278541 BFGS: 350 14:53:23 1.422279 0.274671 BFGS: 351 14:53:23 1.389342 0.270807 BFGS: 352 14:53:23 1.356937 0.266950 BFGS: 353 14:53:23 1.325063 0.263138 BFGS: 354 14:53:23 1.293717 0.259391 BFGS: 355 14:53:23 1.262906 0.255649 BFGS: 356 14:53:23 1.232628 0.251913 BFGS: 357 14:53:23 1.202886 0.248182 BFGS: 358 14:53:23 1.173679 0.244456 BFGS: 359 14:53:23 1.145008 0.240735 BFGS: 360 14:53:23 1.116871 0.237071 BFGS: 361 14:53:23 1.089251 0.233533 BFGS: 362 14:53:23 1.062147 0.230004 BFGS: 363 14:53:23 1.035559 0.226485 BFGS: 364 14:53:23 1.009487 0.222976 BFGS: 365 14:53:23 0.983930 0.219475 BFGS: 366 14:53:23 0.958887 0.215985 BFGS: 367 14:53:23 0.934359 0.212503 BFGS: 368 14:53:23 0.910340 0.209125 BFGS: 369 14:53:23 0.886796 0.205885 BFGS: 370 14:53:23 0.863723 0.202651 BFGS: 371 14:53:23 0.841116 0.199454 BFGS: 372 14:53:23 0.818960 0.196391 BFGS: 373 14:53:23 0.797235 0.193337 BFGS: 374 14:53:23 0.775937 0.190288 BFGS: 375 14:53:24 0.755062 0.187243 BFGS: 376 14:53:24 0.734611 0.184203 BFGS: 377 14:53:24 0.714581 0.181168 BFGS: 378 14:53:24 0.694971 0.178138 BFGS: 379 14:53:24 0.675779 0.175114 BFGS: 380 14:53:24 0.656997 0.172156 BFGS: 381 14:53:24 0.638614 0.169276 BFGS: 382 14:53:24 0.620611 0.166472 BFGS: 383 14:53:24 0.602975 0.163689 BFGS: 384 14:53:24 0.585701 0.160911 BFGS: 385 14:53:24 0.568787 0.158139 BFGS: 386 14:53:24 0.552230 0.155376 BFGS: 387 14:53:24 0.536029 0.153667 BFGS: 388 14:53:24 0.520182 0.151942 BFGS: 389 14:53:24 0.504687 0.150201 BFGS: 390 14:53:24 0.489539 0.148442 BFGS: 391 14:53:24 0.474724 0.146669 BFGS: 392 14:53:24 0.460241 0.144884 BFGS: 393 14:53:25 0.446087 0.143085 BFGS: 394 14:53:25 0.432261 0.141271 BFGS: 395 14:53:25 0.418759 0.139440 BFGS: 396 14:53:25 0.405570 0.137589 BFGS: 397 14:53:25 0.392671 0.135717 BFGS: 398 14:53:25 0.380062 0.133823 BFGS: 399 14:53:25 0.367741 0.131908 BFGS: 400 14:53:25 0.355705 0.129969 BFGS: 401 14:53:25 0.343953 0.128005 BFGS: 402 14:53:25 0.332483 0.126017 BFGS: 403 14:53:25 0.321293 0.124002 BFGS: 404 14:53:25 0.310381 0.121960 BFGS: 405 14:53:25 0.299745 0.119889 BFGS: 406 14:53:25 0.289385 0.117790 BFGS: 407 14:53:25 0.279297 0.115661 BFGS: 408 14:53:25 0.269479 0.113502 BFGS: 409 14:53:25 0.259905 0.111315 BFGS: 410 14:53:25 0.250575 0.109106 BFGS: 411 14:53:25 0.241486 0.106874 BFGS: 412 14:53:25 0.232641 0.104620 BFGS: 413 14:53:25 0.224016 0.105516 BFGS: 414 14:53:25 0.215597 0.106373 BFGS: 415 14:53:25 0.207382 0.107168 BFGS: 416 14:53:25 0.199373 0.107899 BFGS: 417 14:53:25 0.191580 0.108563 BFGS: 418 14:53:25 0.183998 0.109154 BFGS: 419 14:53:25 0.176629 0.109667 BFGS: 420 14:53:25 0.169468 0.110101 BFGS: 421 14:53:25 0.162511 0.110453 BFGS: 422 14:53:25 0.155757 0.110367 BFGS: 423 14:53:25 0.149205 0.109719 BFGS: 424 14:53:26 0.142853 0.109021 BFGS: 425 14:53:26 0.136702 0.108272 BFGS: 426 14:53:26 0.130750 0.107470 BFGS: 427 14:53:26 0.124994 0.106612 BFGS: 428 14:53:26 0.119431 0.105699 BFGS: 429 14:53:26 0.114061 0.104728 BFGS: 430 14:53:26 0.108881 0.103697 BFGS: 431 14:53:26 0.103885 0.102605 BFGS: 432 14:53:26 0.099073 0.101450 BFGS: 433 14:53:26 0.094439 0.100230 BFGS: 434 14:53:26 0.089959 0.098941 BFGS: 435 14:53:26 0.085629 0.097581 BFGS: 436 14:53:26 0.081449 0.096147 BFGS: 437 14:53:26 0.077418 0.094639 BFGS: 438 14:53:26 0.073534 0.093055 BFGS: 439 14:53:26 0.069799 0.091394 BFGS: 440 14:53:26 0.066209 0.089655 BFGS: 441 14:53:26 0.062776 0.087836 BFGS: 442 14:53:26 0.059502 0.085937 BFGS: 443 14:53:26 0.056369 0.083962 BFGS: 444 14:53:26 0.053379 0.081914 BFGS: 445 14:53:26 0.050523 0.080794 BFGS: 446 14:53:26 0.047778 0.079950 BFGS: 447 14:53:26 0.045147 0.079054 BFGS: 448 14:53:26 0.042628 0.078103 BFGS: 449 14:53:26 0.040220 0.077093 BFGS: 450 14:53:26 0.037920 0.076020 BFGS: 451 14:53:26 0.035726 0.074879 BFGS: 452 14:53:26 0.033626 0.073669 BFGS: 453 14:53:26 0.031607 0.072389 BFGS: 454 14:53:26 0.029670 0.071043 BFGS: 455 14:53:26 0.027813 0.071107 BFGS: 456 14:53:26 0.026037 0.072657 BFGS: 457 14:53:26 0.024340 0.074091 BFGS: 458 14:53:26 0.022720 0.075398 BFGS: 459 14:53:26 0.021167 0.076572 BFGS: 460 14:53:26 0.019680 0.077621 BFGS: 461 14:53:26 0.018262 0.078538 BFGS: 462 14:53:26 0.016912 0.079310 BFGS: 463 14:53:27 0.015630 0.079923 BFGS: 464 14:53:27 0.014415 0.080360 BFGS: 465 14:53:27 0.013266 0.080601 BFGS: 466 14:53:27 0.012181 0.080624 BFGS: 467 14:53:27 0.011159 0.080398 BFGS: 468 14:53:27 0.010198 0.080006 BFGS: 469 14:53:27 0.009295 0.079259 BFGS: 470 14:53:27 0.008445 0.078086 BFGS: 471 14:53:27 0.007644 0.076403 BFGS: 472 14:53:27 0.006882 0.074089 BFGS: 473 14:53:27 0.006148 0.070984 BFGS: 474 14:53:27 0.005426 0.066988 BFGS: 475 14:53:27 0.004702 0.061988 BFGS: 476 14:53:27 0.003939 0.055859 BFGS: 477 14:53:27 0.003244 0.049583 BFGS: 478 14:53:27 0.002632 0.043261 BFGS: 479 14:53:27 0.002100 0.037670 BFGS: 480 14:53:27 0.001621 0.032967 BFGS: 481 14:53:27 0.001211 0.028245 BFGS: 482 14:53:27 0.000871 0.023494 BFGS: 483 14:53:27 0.000601 0.018701 BFGS: 484 14:53:27 0.000403 0.014363 BFGS: 485 14:53:27 0.000276 0.011551 BFGS: 486 14:53:27 0.000222 0.011081 BFGS: 487 14:53:27 0.000213 0.011021 BFGS: 488 14:53:27 0.000140 0.009231 BFGS: 489 14:53:27 0.000051 0.005551 BFGS: 490 14:53:27 0.000000 0.000060 BFGS: 491 14:53:27 0.000000 0.000000 BFGS: 492 14:53:28 0.000000 0.000000 Minimization converged after 492 steps. Maximum force component: 1.2081851081652413e-11 eV/Angstrom Maximum stress component: 2.000973445718651e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.49405689 0.7596591 0.0711237 ] [0.50594311 0.2403409 0.9288763 ] [0.73696389 0.50319259 0.23206767] [0.26303611 0.49680741 0.76793233] [0.06838687 0.19044095 0.10267898] [0.93161313 0.80955905 0.89732102] [0.34063971 0.33309493 0.13410646] [0.65936029 0.66690507 0.86589354] [0.89645196 0.90259023 0.40315085] [0.10354804 0.09740977 0.59684915] [0.86025185 0.31190019 0.94318585] [0.13974815 0.68809981 0.05681415] [0.56626302 0.9122074 0.38495851] [0.43373698 0.0877926 0.61504149] [0.49771757 0.38318287 0.3667259 ] [0.50228243 0.61681713 0.6332741 ] [0.24962221 0.85708115 0.32474798] [0.75037779 0.14291885 0.67525202] [0.75626291 0.97654067 0.1470189 ] [0.24373709 0.02345933 0.8529811 ] [0.23906481 0.52535355 0.49924947] [0.76093519 0.47464645 0.50075053] [0.95910395 0.38133217 0.33182237] [0.04089605 0.61866783 0.66817763]] cellpar = Cell([[22.932784351985223, -0.34817331918444805, 0.5062095927850381], [-2.002581509475301, 11.96107462420868, 0.07942572959976636], [-1.106494141986755, -4.340059483200227, 21.717855680399378]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.69009642e-12 -3.24742571e-12 -1.20818511e-11] [-7.69009642e-12 3.24742571e-12 1.20818511e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.69009642e-12 3.24742571e-12 1.20818511e-11] [ 7.69009642e-12 -3.24742571e-12 -1.20818511e-11]] stress = [-8.10658496e-15 -1.44561557e-15 -2.00097345e-14 -5.37832537e-15 1.27361930e-14 3.42330330e-15] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0